4-(1-methyl-1H-1,2,4-triazol-5-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 417400
• 分子式: C12H14N8
• 平均质量: 270.29316
• 单一同位素质量: 270.13414249
• SMILES: c1(ncnn1C)c1nc(ncc1)NCc1n(ccn1)C
• Canonical SMILES: Cn1ccnc1CNc1nccc(n1)c1ncnn1C
• InChI: InChI=1S/C12H14N8/c1-19-6-5-13-10(19)7-15-12-14-4-3-9(18-12)11-16-8-17-20(11)2/h3-6,8H,7H2,1-2H3,(H,14,15,18)
• InChIKey: BHFGUCMLBXRWBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-1H-1,2,4-triazol-5-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 4-(2-methyl-1,2,4-triazol-3-yl)-N-[(1-methylimidazol-2-yl)methyl]pyrimidin-2-amine
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.2757
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.29630664
• LogD (pH = 7.4): 0.23819648
• Log P: 0.2561062
• 摩尔折射率: 97.4603 cm^3
• 极化性: 27.678646 Å^3
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.2
• LOG S: -2.31
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 4